Bioallethrin_CONF203_water

Title:	Bioallethrin_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454038
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF203_water
O	-0.568073	0.070297	0.252208
O	0.650765	0.401225	2.101206
O	-4.844214	1.761750	0.324315
C	2.784189	1.392199	0.032771
C	3.107867	-0.017011	0.417533
C	1.708639	0.317601	-0.045606
C	3.276444	1.915058	-1.293837
C	2.752762	2.447926	1.108076
C	3.950620	-0.892864	-0.433814
C	0.581852	0.273492	0.899838
C	5.246824	-1.140472	-0.228574
C	-1.789949	0.025573	0.994447
C	6.037719	-0.544182	0.894914
C	6.015827	-2.049359	-1.137603
C	-2.539166	1.351848	0.967424
C	-2.706162	-0.956684	0.317280
C	-3.905183	-0.418407	0.045510
C	-3.903816	0.997328	0.424199
C	-2.252387	-2.340240	0.048107
C	-5.077477	-1.079855	-0.591082
C	-5.027731	-1.116053	-2.091323
C	-4.032222	-0.693923	-2.861105
H	3.201417	-0.172577	1.488682
H	1.458707	0.005797	-1.053945
H	4.309451	2.258033	-1.206006
H	3.243526	1.162773	-2.081279
H	2.672993	2.764058	-1.619399
H	2.017842	3.222691	0.881707
H	2.534028	2.049462	2.095579
H	3.729789	2.931529	1.163367
H	3.466629	-1.357226	-1.288258
H	-1.592986	-0.308773	2.015562
H	6.890578	0.016310	0.504182
H	6.453288	-1.326083	1.535654
H	5.457514	0.131130	1.521555
H	5.393763	-2.455227	-1.935209
H	6.443836	-2.888395	-0.583034
H	6.855903	-1.523032	-1.597777
H	-2.058621	2.069949	0.299003
H	-2.620147	1.822234	1.947806
H	-3.073869	-2.994906	-0.235917
H	-1.522051	-2.351421	-0.763874
H	-1.755050	-2.761932	0.923242
H	-5.998906	-0.576065	-0.285130
H	-5.177954	-2.105971	-0.224867
H	-5.906710	-1.546692	-2.560520
H	-4.095038	-0.773861	-3.938474
H	-3.125886	-0.256267	-2.460172

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.335305
O1	C12	1.430350
O2	C10	1.210103
O3	C18	1.216004
C4	C8	1.507258
C4	C6	1.522403
C4	C7	1.508504
C4	C5	1.496223
C5	C9	1.483962
C5	H23	1.086422
C5	C6	1.511391
C6	H24	1.084636
C6	C10	1.471550
C7	H26	1.089533
C7	H25	1.091993
C7	H27	1.091304
C8	H30	1.091563
C8	H28	1.091609
C8	H29	1.087097
C9	C11	1.335507
C9	H31	1.086257
C11	C13	1.497766
C11	C14	1.497924
C12	H32	1.092363
C12	C15	1.523503
C12	C16	1.504271
C13	H33	1.092791
C13	H34	1.092984
C13	H35	1.088744
C14	H38	1.092935
C14	H37	1.093032
C14	H36	1.089893
C15	H40	1.090399
C15	H39	1.092419
C15	C18	1.510976
C16	C17	1.342107
C16	C19	1.480741
C17	C18	1.465508
C17	C20	1.488971
C19	H43	1.091343
C19	H41	1.088159
C19	H42	1.092167
C20	H44	1.093820
C20	C21	1.501502
C20	H45	1.094131
C21	H46	1.085449
C21	C22	1.327327
C22	H47	1.082155
C22	H48	1.083391

Solvation input


CPCM Dielectric	-0.03648218Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41794188	Eh
Nuclear Repulsion	1780.93335457	Eh
Electronic Energy	-2746.35129645	Eh
One Electron Energy	-4848.02886345	Eh
Two Electron Energy	2101.67756700	Eh
Potential Energy	-1926.43078654	Eh
Kinetic Energy	961.01284466	Eh
Virial Ratio	2.00458381
Dispersion correction	-0.022626310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.28583	-23.49748	1.78835
y	-4.65375	2.99577	-1.65798
z	-7.35297	6.60047	-0.75249
μ [Debye]			6.48698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41794188	Eh
Final Single Point Energy	-965.44056819
CPCM Dielectric	-0.03648218	Eh
Nuclear Repulsion	1780.93335457	Eh
Dispersion correction	-0.022626310	Eh

Report data

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